N-[3-(3-ethylphenoxy)propyl]-N-methyloxane-2-carboxamide

• ChemBase编号: 674455
• 分子式: C18H27NO3
• 平均质量: 305.41188
• 单一同位素质量: 305.19909373
• SMILES: C(=O)(N(CCCOc1cc(ccc1)CC)C)C1OCCCC1
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)C1CCCCO1)C
• InChI: InChI=1S/C18H27NO3/c1-3-15-8-6-9-16(14-15)21-13-7-11-19(2)18(20)17-10-4-5-12-22-17/h6,8-9,14,17H,3-5,7,10-13H2,1-2H3
• InChIKey: XFKWRRCNVSSTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-ethylphenoxy)propyl]-N-methyloxane-2-carboxamide
• IUPAC传统名: N-[3-(3-ethylphenoxy)propyl]-N-methyloxane-2-carboxamide
• 别名: N-[3-(3-ethylphenoxy)propyl]-N-methyltetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9672642
• LogD (pH = 7.4): 2.9672642
• Log P: 2.9672642
• 摩尔折射率: 87.6598 cm^3
• 极化性: 34.19641 Å^3

Provided by Chembridge

• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 4.09
• LOG S: -4.92